ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate

C17H13Cl2N3O3 — CID 169400272

IUPACethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(-c2cc(Cl)cc(Cl)c2)cc1O
InChIInChI=1S/C17H13Cl2N3O3/c1-2-25-17(24)16-15(20-22-21-16)13-4-3-9(7-14(13)23)10-5-11(18)8-12(19)6-10/h3-8,23H,2H2,1H3,(H,20,21,22)
InChIKeyMEXPNYDWTWCXIY-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.33
Rot. Bonds4

About ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169400272) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169400272
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Nameethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(-c2cc(Cl)cc(Cl)c2)cc1O
InChIInChI=1S/C17H13Cl2N3O3/c1-2-25-17(24)16-15(20-22-21-16)13-4-3-9(7-14(13)23)10-5-11(18)8-12(19)6-10/h3-8,23H,2H2,1H3,(H,20,21,22)
InChIKeyMEXPNYDWTWCXIY-UHFFFAOYSA-N
XLogP4.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169400092
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401826
ethyl 5-(4-cyclobutyloxy-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401386
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate (CID 169400272) is ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(-c2cc(Cl)cc(Cl)c2)cc1O.
What is the InChIKey of ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is MEXPNYDWTWCXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c1-2-25-17(24)16-15(20-22-21-16)13-4-3-9(7-14(13)23)10-5-11(18)8-12(19)6-10/h3-8,23H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).